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Ill-advised self-interaction contribution in modelling anionic attack along a reaction path

Abstract : It is shown that modelling a catalytic reaction involving an atomic anion, such as iodide, may lead to unrealistic reaction paths because of the underestimation of the anion energy. The self-interaction error, at the origin of this feature is enhanced by the fact that electronic delocalisation, usually overestimated in DFT calculations, cannot occur in a single atom. The quantification of this error is approached by a linear transit calculation, from a transition state towards separate fragments. This is an efficient way to correct this error for GGA functionals. Interestingly the self-interaction error is shown to be less dependent of the Hartree-Fock exchange amount in hybrid functionals than expected. Unexpectedly, no significant improvement with long-range corrected functionals is obtained.
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https://hal.archives-ouvertes.fr/hal-01363810
Contributor : Agnès Bussy <>
Submitted on : Monday, September 12, 2016 - 7:13:31 AM
Last modification on : Friday, April 17, 2020 - 2:52:02 PM

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Walid Lamine, Salima Boughdiri, Lorraine Christ, Christophe Morell, Henry Chermette. Ill-advised self-interaction contribution in modelling anionic attack along a reaction path. Molecular Physics, Taylor & Francis, 2016, 114 (7-8), pp.1066-1075. ⟨10.1080/00268976.2015.1134828⟩. ⟨hal-01363810⟩

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